1-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-3-[(6-piperidin-1-yl-3-pyridinyl)methyl]urea

C23H31N5O4 — CID 55794671

IUPAC1-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-3-[(6-piperidin-1-yl-3-pyridinyl)methyl]urea
SMILESCOc1cc(C(=O)NNC(=O)NCc2ccc(N3CCCCC3)nc2)ccc1OC(C)C
InChIInChI=1S/C23H31N5O4/c1-16(2)32-19-9-8-18(13-20(19)31-3)22(29)26-27-23(30)25-15-17-7-10-21(24-14-17)28-11-5-4-6-12-28/h7-10,13-14,16H,4-6,11-12,15H2,1-3H3,(H,26,29)(H2,25,27,30)
InChIKeyFYOWOXBRJRRVJR-UHFFFAOYSA-N
MW441.53 g/mol
LogP3.01
Rot. Bonds7

About 1-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-3-[(6-piperidin-1-yl-3-pyridinyl)methyl]urea

1-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-3-[(6-piperidin-1-yl-3-pyridinyl)methyl]urea (PubChem CID 55794671) has the molecular formula C23H31N5O4 and a molecular weight of 441.53 g/mol. Its IUPAC name is 1-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-3-[(6-piperidin-1-yl-3-pyridinyl)methyl]urea.

Molecular Properties

Compound Name1-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-3-[(6-piperidin-1-yl-3-pyridinyl)methyl]urea
PubChem CID55794671
Molecular FormulaC23H31N5O4
Molecular Weight441.53 g/mol
Exact Mass441.24
IUPAC Name1-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-3-[(6-piperidin-1-yl-3-pyridinyl)methyl]urea
SMILESCOc1cc(C(=O)NNC(=O)NCc2ccc(N3CCCCC3)nc2)ccc1OC(C)C
InChIInChI=1S/C23H31N5O4/c1-16(2)32-19-9-8-18(13-20(19)31-3)22(29)26-27-23(30)25-15-17-7-10-21(24-14-17)28-11-5-4-6-12-28/h7-10,13-14,16H,4-6,11-12,15H2,1-3H3,(H,26,29)(H2,25,27,30)
InChIKeyFYOWOXBRJRRVJR-UHFFFAOYSA-N
XLogP3.01
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-ethoxy-3-methoxy-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]benzamide
CID 55735122
1-[[6-(benzimidazol-1-yl)-3-pyridinyl]methyl]-3-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]urea
CID 154805885
1-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]urea
CID 55794851
3,4-dimethoxy-N-[2-oxo-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]ethyl]benzamide
CID 38529032
3-methoxy-N-[(6-methoxy-3-pyridinyl)methyl]-4-propan-2-yloxybenzamide
CID 51306028
2,5-dimethoxy-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide
CID 37482299
3-methoxy-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-4-propan-2-yloxybenzamide
CID 55381469
1-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea
CID 36513862
1-[(6-piperidin-1-yl-3-pyridinyl)methyl]-3-[[2-(propan-2-yloxymethyl)phenyl]methyl]urea
CID 55747084
3,5-dichloro-4-methoxy-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]benzamide
CID 55735028
N'-acetyl-3-methoxy-4-propan-2-yloxybenzohydrazide
CID 46656614
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-4-ethylbenzamide
CID 71842562

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-3-[(6-piperidin-1-yl-3-pyridinyl)methyl]urea?
The IUPAC name of 1-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-3-[(6-piperidin-1-yl-3-pyridinyl)methyl]urea (CID 55794671) is 1-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-3-[(6-piperidin-1-yl-3-pyridinyl)methyl]urea.
What is the SMILES notation for 1-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-3-[(6-piperidin-1-yl-3-pyridinyl)methyl]urea?
The canonical SMILES for 1-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-3-[(6-piperidin-1-yl-3-pyridinyl)methyl]urea is COc1cc(C(=O)NNC(=O)NCc2ccc(N3CCCCC3)nc2)ccc1OC(C)C.
What is the InChIKey of 1-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-3-[(6-piperidin-1-yl-3-pyridinyl)methyl]urea?
The InChIKey is FYOWOXBRJRRVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O4/c1-16(2)32-19-9-8-18(13-20(19)31-3)22(29)26-27-23(30)25-15-17-7-10-21(24-14-17)28-11-5-4-6-12-28/h7-10,13-14,16H,4-6,11-12,15H2,1-3H3,(H,26,29)(H2,25,27,30).
What are the key properties of 1-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-3-[(6-piperidin-1-yl-3-pyridinyl)methyl]urea?
1-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-3-[(6-piperidin-1-yl-3-pyridinyl)methyl]urea has a molecular weight of 441.53 g/mol, XLogP of 3.01, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-3-[(6-piperidin-1-yl-3-pyridinyl)methyl]urea is sourced from PubChem (CID 55794671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).