1-[3-[(2S,4S,5R,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea

C33H42N4O4 — CID 6685675

IUPAC1-[3-[(2S,4S,5R,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea
SMILESCCNC(=O)Nc1cccc([C@H]2OC(c3ccc(CO)cc3)[C@@H](C)[C@@H](CN3CCN(Cc4ccccc4)CC3)O2)c1
InChIInChI=1S/C33H42N4O4/c1-3-34-33(39)35-29-11-7-10-28(20-29)32-40-30(24(2)31(41-32)27-14-12-26(23-38)13-15-27)22-37-18-16-36(17-19-37)21-25-8-5-4-6-9-25/h4-15,20,24,30-32,38H,3,16-19,21-23H2,1-2H3,(H2,34,35,39)/t24-,30+,31?,32+/m0/s1
InChIKeyCKOMCVLHZURBCP-FTHPFZORSA-N
MW558.72 g/mol
LogP4.93
Rot. Bonds9

About 1-[3-[(2S,4S,5R,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea

1-[3-[(2S,4S,5R,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea (PubChem CID 6685675) has the molecular formula C33H42N4O4 and a molecular weight of 558.72 g/mol. Its IUPAC name is 1-[3-[(2S,4S,5R,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea.

Molecular Properties

Compound Name1-[3-[(2S,4S,5R,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea
PubChem CID6685675
Molecular FormulaC33H42N4O4
Molecular Weight558.72 g/mol
Exact Mass558.32
IUPAC Name1-[3-[(2S,4S,5R,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea
SMILESCCNC(=O)Nc1cccc([C@H]2OC(c3ccc(CO)cc3)[C@@H](C)[C@@H](CN3CCN(Cc4ccccc4)CC3)O2)c1
InChIInChI=1S/C33H42N4O4/c1-3-34-33(39)35-29-11-7-10-28(20-29)32-40-30(24(2)31(41-32)27-14-12-26(23-38)13-15-27)22-37-18-16-36(17-19-37)21-25-8-5-4-6-9-25/h4-15,20,24,30-32,38H,3,16-19,21-23H2,1-2H3,(H2,34,35,39)/t24-,30+,31?,32+/m0/s1
InChIKeyCKOMCVLHZURBCP-FTHPFZORSA-N
XLogP4.93
TPSA86.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.72
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[3-[(2S,4S,5R,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea with MolForge

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Related Compounds

1-benzyl-3-[3-[(2S,4S,5R,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea
CID 6685680
1-[3-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea
CID 3479332
1-ethyl-3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]urea
CID 3403791
1-benzyl-3-[4-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea
CID 3329018
5-[3-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
CID 5211474
1-[3-[(4S,5S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea
CID 6681170
prop-2-enyl N-[3-[(2R,4R,5S,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamate
CID 6691404
1-ethyl-3-[3-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea
CID 6680477
1-[[4-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-3-(4-phenoxyphenyl)urea
CID 5113410
[4-[2-(3-aminophenyl)-6-[(4-benzylpiperazin-1-yl)methyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol
CID 4147544
1-benzyl-3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]urea
CID 6692230
1-ethyl-3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]urea
CID 6682345

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2S,4S,5R,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea?
The IUPAC name of 1-[3-[(2S,4S,5R,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea (CID 6685675) is 1-[3-[(2S,4S,5R,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea.
What is the SMILES notation for 1-[3-[(2S,4S,5R,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea?
The canonical SMILES for 1-[3-[(2S,4S,5R,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea is CCNC(=O)Nc1cccc([C@H]2OC(c3ccc(CO)cc3)[C@@H](C)[C@@H](CN3CCN(Cc4ccccc4)CC3)O2)c1.
What is the InChIKey of 1-[3-[(2S,4S,5R,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea?
The InChIKey is CKOMCVLHZURBCP-FTHPFZORSA-N. The full InChI is InChI=1S/C33H42N4O4/c1-3-34-33(39)35-29-11-7-10-28(20-29)32-40-30(24(2)31(41-32)27-14-12-26(23-38)13-15-27)22-37-18-16-36(17-19-37)21-25-8-5-4-6-9-25/h4-15,20,24,30-32,38H,3,16-19,21-23H2,1-2H3,(H2,34,35,39)/t24-,30+,31?,32+/m0/s1.
What are the key properties of 1-[3-[(2S,4S,5R,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea?
1-[3-[(2S,4S,5R,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea has a molecular weight of 558.72 g/mol, XLogP of 4.93, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2S,4S,5R,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea is sourced from PubChem (CID 6685675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).