1-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]-3-(3,4,5-trimethoxyphenyl)urea

C22H28N4O5 — CID 90521505

IUPAC1-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]-3-(3,4,5-trimethoxyphenyl)urea
SMILESCOc1cc(NC(=O)NCC2CCN(C(=O)c3cccnc3)CC2)cc(OC)c1OC
InChIInChI=1S/C22H28N4O5/c1-29-18-11-17(12-19(30-2)20(18)31-3)25-22(28)24-13-15-6-9-26(10-7-15)21(27)16-5-4-8-23-14-16/h4-5,8,11-12,14-15H,6-7,9-10,13H2,1-3H3,(H2,24,25,28)
InChIKeySMORDHOCLOXDDT-UHFFFAOYSA-N
MW428.49 g/mol
LogP2.78
Rot. Bonds7

About 1-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]-3-(3,4,5-trimethoxyphenyl)urea

1-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]-3-(3,4,5-trimethoxyphenyl)urea (PubChem CID 90521505) has the molecular formula C22H28N4O5 and a molecular weight of 428.49 g/mol. Its IUPAC name is 1-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]-3-(3,4,5-trimethoxyphenyl)urea.

Molecular Properties

Compound Name1-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]-3-(3,4,5-trimethoxyphenyl)urea
PubChem CID90521505
Molecular FormulaC22H28N4O5
Molecular Weight428.49 g/mol
Exact Mass428.21
IUPAC Name1-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]-3-(3,4,5-trimethoxyphenyl)urea
SMILESCOc1cc(NC(=O)NCC2CCN(C(=O)c3cccnc3)CC2)cc(OC)c1OC
InChIInChI=1S/C22H28N4O5/c1-29-18-11-17(12-19(30-2)20(18)31-3)25-22(28)24-13-15-6-9-26(10-7-15)21(27)16-5-4-8-23-14-16/h4-5,8,11-12,14-15H,6-7,9-10,13H2,1-3H3,(H2,24,25,28)
InChIKeySMORDHOCLOXDDT-UHFFFAOYSA-N
XLogP2.78
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-ethyl-3-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]urea
CID 90521465
1-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 90521501
N'-(2-methoxyphenyl)-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]oxamide
CID 71786317
N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]pyridine-3-carboxamide
CID 108924568
N'-(2,5-dimethoxyphenyl)-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]oxamide
CID 90521021
N-(pyridin-3-ylmethyl)-2-[1-(3,4,5-trimethoxybenzoyl)piperidin-4-yl]acetamide
CID 46295099
N-[[1-(3,5-dimethoxybenzoyl)piperidin-4-yl]methyl]pyridine-3-carboxamide
CID 108924591
3-methoxy-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]propanamide
CID 108924717
1-(2-methoxyphenyl)-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]cyclopropane-1-carboxamide
CID 90521463
1-(2-methoxyphenyl)-3-[[1-(pyridine-4-carbonyl)piperidin-4-yl]methyl]urea
CID 121108687
3-methyl-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]butanamide
CID 90521307
N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]cyclopentanecarboxamide
CID 90521312

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]-3-(3,4,5-trimethoxyphenyl)urea?
The IUPAC name of 1-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]-3-(3,4,5-trimethoxyphenyl)urea (CID 90521505) is 1-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]-3-(3,4,5-trimethoxyphenyl)urea.
What is the SMILES notation for 1-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]-3-(3,4,5-trimethoxyphenyl)urea?
The canonical SMILES for 1-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]-3-(3,4,5-trimethoxyphenyl)urea is COc1cc(NC(=O)NCC2CCN(C(=O)c3cccnc3)CC2)cc(OC)c1OC.
What is the InChIKey of 1-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]-3-(3,4,5-trimethoxyphenyl)urea?
The InChIKey is SMORDHOCLOXDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O5/c1-29-18-11-17(12-19(30-2)20(18)31-3)25-22(28)24-13-15-6-9-26(10-7-15)21(27)16-5-4-8-23-14-16/h4-5,8,11-12,14-15H,6-7,9-10,13H2,1-3H3,(H2,24,25,28).
What are the key properties of 1-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]-3-(3,4,5-trimethoxyphenyl)urea?
1-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]-3-(3,4,5-trimethoxyphenyl)urea has a molecular weight of 428.49 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]-3-(3,4,5-trimethoxyphenyl)urea is sourced from PubChem (CID 90521505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).