1-[(2-morpholin-4-yl-4-pyridinyl)methyl]-3-[(3S)-3-phenylbutyl]urea

C21H28N4O2 — CID 52518727

IUPAC1-[(2-morpholin-4-yl-4-pyridinyl)methyl]-3-[(3S)-3-phenylbutyl]urea
SMILESC[C@@H](CCNC(=O)NCc1ccnc(N2CCOCC2)c1)c1ccccc1
InChIInChI=1S/C21H28N4O2/c1-17(19-5-3-2-4-6-19)7-9-23-21(26)24-16-18-8-10-22-20(15-18)25-11-13-27-14-12-25/h2-6,8,10,15,17H,7,9,11-14,16H2,1H3,(H2,23,24,26)/t17-/m0/s1
InChIKeyCIJVANQSVIQOKC-KRWDZBQOSA-N
MW368.48 g/mol
LogP2.91
Rot. Bonds7

About 1-[(2-morpholin-4-yl-4-pyridinyl)methyl]-3-[(3S)-3-phenylbutyl]urea

1-[(2-morpholin-4-yl-4-pyridinyl)methyl]-3-[(3S)-3-phenylbutyl]urea (PubChem CID 52518727) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 1-[(2-morpholin-4-yl-4-pyridinyl)methyl]-3-[(3S)-3-phenylbutyl]urea.

Molecular Properties

Compound Name1-[(2-morpholin-4-yl-4-pyridinyl)methyl]-3-[(3S)-3-phenylbutyl]urea
PubChem CID52518727
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name1-[(2-morpholin-4-yl-4-pyridinyl)methyl]-3-[(3S)-3-phenylbutyl]urea
SMILESC[C@@H](CCNC(=O)NCc1ccnc(N2CCOCC2)c1)c1ccccc1
InChIInChI=1S/C21H28N4O2/c1-17(19-5-3-2-4-6-19)7-9-23-21(26)24-16-18-8-10-22-20(15-18)25-11-13-27-14-12-25/h2-6,8,10,15,17H,7,9,11-14,16H2,1H3,(H2,23,24,26)/t17-/m0/s1
InChIKeyCIJVANQSVIQOKC-KRWDZBQOSA-N
XLogP2.91
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(2-morpholin-4-yl-4-pyridinyl)methyl]-3-[(3S)-3-phenylbutyl]urea with MolForge

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Related Compounds

1-[(2-morpholin-4-yl-4-pyridinyl)methyl]-3-propan-2-ylurea
CID 36506612
2-methyl-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]propanamide
CID 32585275
1-[2-(2-bromophenyl)ethyl]-3-[(2-morpholin-4-yl-4-pyridinyl)methyl]urea
CID 48964032
2-benzylsulfanyl-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]propanamide
CID 47047059
(2S)-2-methylsulfonyl-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]propanamide
CID 94068233
1-(2-ethylhexyl)-3-[(2-morpholin-4-yl-4-pyridinyl)methyl]urea
CID 47025498
1-[(2-morpholin-4-yl-4-pyridinyl)methyl]-3-[(1R)-1-thiophen-2-ylethyl]urea
CID 36974773
3-methyl-N-[4-[(2-morpholin-4-yl-4-pyridinyl)methylcarbamoylamino]phenyl]butanamide
CID 55698495
N-[(2-morpholin-4-yl-4-pyridinyl)methyl]butanamide
CID 32585359
2-(2-methylphenyl)-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]acetamide
CID 32586117
(2S)-2-acetamido-3-methyl-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]butanamide
CID 32584933
1-(4-phenylbutan-2-yl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea
CID 42954515

Frequently Asked Questions

What is the IUPAC name of 1-[(2-morpholin-4-yl-4-pyridinyl)methyl]-3-[(3S)-3-phenylbutyl]urea?
The IUPAC name of 1-[(2-morpholin-4-yl-4-pyridinyl)methyl]-3-[(3S)-3-phenylbutyl]urea (CID 52518727) is 1-[(2-morpholin-4-yl-4-pyridinyl)methyl]-3-[(3S)-3-phenylbutyl]urea.
What is the SMILES notation for 1-[(2-morpholin-4-yl-4-pyridinyl)methyl]-3-[(3S)-3-phenylbutyl]urea?
The canonical SMILES for 1-[(2-morpholin-4-yl-4-pyridinyl)methyl]-3-[(3S)-3-phenylbutyl]urea is C[C@@H](CCNC(=O)NCc1ccnc(N2CCOCC2)c1)c1ccccc1.
What is the InChIKey of 1-[(2-morpholin-4-yl-4-pyridinyl)methyl]-3-[(3S)-3-phenylbutyl]urea?
The InChIKey is CIJVANQSVIQOKC-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-17(19-5-3-2-4-6-19)7-9-23-21(26)24-16-18-8-10-22-20(15-18)25-11-13-27-14-12-25/h2-6,8,10,15,17H,7,9,11-14,16H2,1H3,(H2,23,24,26)/t17-/m0/s1.
What are the key properties of 1-[(2-morpholin-4-yl-4-pyridinyl)methyl]-3-[(3S)-3-phenylbutyl]urea?
1-[(2-morpholin-4-yl-4-pyridinyl)methyl]-3-[(3S)-3-phenylbutyl]urea has a molecular weight of 368.48 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-morpholin-4-yl-4-pyridinyl)methyl]-3-[(3S)-3-phenylbutyl]urea is sourced from PubChem (CID 52518727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).