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

C32H40N4O4 — CID 6706977

IUPAC1-[4-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-3-ethylurea
SMILESCCNC(=O)Nc1ccc([C@@H]2O[C@H](CN3CCN(Cc4ccccc4)CC3)C[C@H](c3ccc(CO)cc3)O2)cc1
InChIInChI=1S/C32H40N4O4/c1-2-33-32(38)34-28-14-12-27(13-15-28)31-39-29(20-30(40-31)26-10-8-25(23-37)9-11-26)22-36-18-16-35(17-19-36)21-24-6-4-3-5-7-24/h3-15,29-31,37H,2,16-23H2,1H3,(H2,33,34,38)/t29-,30+,31+/m0/s1
InChIKeyVRQUGDRXBHJMRU-OJDZSJEKSA-N
MW544.70 g/mol
LogP4.68
Rot. Bonds9

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

1-[4-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-3-ethylurea (PubChem CID 6706977) has the molecular formula C32H40N4O4 and a molecular weight of 544.70 g/mol. Its IUPAC name is 1-[4-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-3-ethylurea.

Molecular Properties

Compound Name1-[4-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-3-ethylurea
PubChem CID6706977
Molecular FormulaC32H40N4O4
Molecular Weight544.70 g/mol
Exact Mass544.30
IUPAC Name1-[4-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-3-ethylurea
SMILESCCNC(=O)Nc1ccc([C@@H]2O[C@H](CN3CCN(Cc4ccccc4)CC3)C[C@H](c3ccc(CO)cc3)O2)cc1
InChIInChI=1S/C32H40N4O4/c1-2-33-32(38)34-28-14-12-27(13-15-28)31-39-29(20-30(40-31)26-10-8-25(23-37)9-11-26)22-36-18-16-35(17-19-36)21-24-6-4-3-5-7-24/h3-15,29-31,37H,2,16-23H2,1H3,(H2,33,34,38)/t29-,30+,31+/m0/s1
InChIKeyVRQUGDRXBHJMRU-OJDZSJEKSA-N
XLogP4.68
TPSA86.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.70
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[4-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-ethylurea
CID 5100578
1-[[4-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-ethylurea
CID 6697010
1-ethyl-3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]urea
CID 4568366
1-[[4-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-(4-phenoxyphenyl)urea
CID 3646069
N-[4-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]benzamide
CID 6706964
1-[[3-[3-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea
CID 4530678
N-[4-[(2R,4R,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
CID 6708015
4-[[4-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-4-oxobutanoic acid
CID 6697006
N-[4-[(2R,4R,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide
CID 6708019
N'-(2-aminophenyl)-N-[4-[(2R,4R,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]pentanediamide
CID 6674860
N'-(2-aminophenyl)-N-[4-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]pentanediamide
CID 5115897
1-benzyl-3-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]urea
CID 6707129

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-3-ethylurea?
The IUPAC name of 1-[4-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-3-ethylurea (CID 6706977) is 1-[4-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-3-ethylurea.
What is the SMILES notation for 1-[4-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-3-ethylurea?
The canonical SMILES for 1-[4-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-3-ethylurea is CCNC(=O)Nc1ccc([C@@H]2O[C@H](CN3CCN(Cc4ccccc4)CC3)C[C@H](c3ccc(CO)cc3)O2)cc1.
What is the InChIKey of 1-[4-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-3-ethylurea?
The InChIKey is VRQUGDRXBHJMRU-OJDZSJEKSA-N. The full InChI is InChI=1S/C32H40N4O4/c1-2-33-32(38)34-28-14-12-27(13-15-28)31-39-29(20-30(40-31)26-10-8-25(23-37)9-11-26)22-36-18-16-35(17-19-36)21-24-6-4-3-5-7-24/h3-15,29-31,37H,2,16-23H2,1H3,(H2,33,34,38)/t29-,30+,31+/m0/s1.
What are the key properties of 1-[4-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-3-ethylurea?
1-[4-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-3-ethylurea has a molecular weight of 544.70 g/mol, XLogP of 4.68, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-3-ethylurea is sourced from PubChem (CID 6706977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).