1-[[6-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-3-pyridinyl]methyl]-3-(4-nitrophenyl)urea

C20H25N5O4 — CID 51961769

IUPAC1-[[6-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-3-pyridinyl]methyl]-3-(4-nitrophenyl)urea
SMILESO=C(NCc1ccc(N2CCCC[C@H]2CCO)nc1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H25N5O4/c26-12-10-17-3-1-2-11-24(17)19-9-4-15(13-21-19)14-22-20(27)23-16-5-7-18(8-6-16)25(28)29/h4-9,13,17,26H,1-3,10-12,14H2,(H2,22,23,27)/t17-/m0/s1
InChIKeyODBGVRCOJPLNBH-KRWDZBQOSA-N
MW399.45 g/mol
LogP3.05
Rot. Bonds7

About 1-[[6-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-3-pyridinyl]methyl]-3-(4-nitrophenyl)urea

1-[[6-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-3-pyridinyl]methyl]-3-(4-nitrophenyl)urea (PubChem CID 51961769) has the molecular formula C20H25N5O4 and a molecular weight of 399.45 g/mol. Its IUPAC name is 1-[[6-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-3-pyridinyl]methyl]-3-(4-nitrophenyl)urea.

Molecular Properties

Compound Name1-[[6-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-3-pyridinyl]methyl]-3-(4-nitrophenyl)urea
PubChem CID51961769
Molecular FormulaC20H25N5O4
Molecular Weight399.45 g/mol
Exact Mass399.19
IUPAC Name1-[[6-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-3-pyridinyl]methyl]-3-(4-nitrophenyl)urea
SMILESO=C(NCc1ccc(N2CCCC[C@H]2CCO)nc1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H25N5O4/c26-12-10-17-3-1-2-11-24(17)19-9-4-15(13-21-19)14-22-20(27)23-16-5-7-18(8-6-16)25(28)29/h4-9,13,17,26H,1-3,10-12,14H2,(H2,22,23,27)/t17-/m0/s1
InChIKeyODBGVRCOJPLNBH-KRWDZBQOSA-N
XLogP3.05
TPSA120.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[6-[2-(2-hydroxyethyl)piperidin-1-yl]-3-pyridinyl]methyl]but-2-ynamide
CID 146075582
N-[[6-[2-(2-hydroxyethyl)piperidin-1-yl]-3-pyridinyl]methyl]-3,3-dimethylbutanamide
CID 51085213
2-[1-[5-[[(3-nitro-2-pyridinyl)amino]methyl]-2-pyridinyl]piperidin-2-yl]ethanol
CID 47049237
N-[[6-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-3-pyridinyl]methyl]-3,4-dihydro-2H-pyran-5-carboxamide
CID 97211768
[4-[[6-[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]-3-pyridinyl]methylamino]-3-nitrophenyl]-phenylmethanone
CID 51961110
3-(4-fluorophenyl)-N-[[6-[2-(2-hydroxyethyl)piperidin-1-yl]-3-pyridinyl]methyl]-1H-pyrazole-5-carboxamide
CID 47049399
2-[1-[5-(ethylamino)-2-pyridinyl]piperidin-2-yl]ethanol
CID 82104328
tert-butyl N-[[(2S)-1-(5-nitro-2-pyridinyl)piperidin-2-yl]methyl]carbamate
CID 97174193
1-[[1-(4-methyl-5-nitro-2-pyridinyl)piperidin-2-yl]methyl]-3-phenylurea
CID 133396975
1-(cyclopentylmethyl)-3-(4-nitrophenyl)urea
CID 46494092
N-[6-[4-[(4-nitrophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]cyclopentanecarboxamide
CID 42857574
2-(4-nitrophenyl)-N-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide
CID 34080362

Frequently Asked Questions

What is the IUPAC name of 1-[[6-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-3-pyridinyl]methyl]-3-(4-nitrophenyl)urea?
The IUPAC name of 1-[[6-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-3-pyridinyl]methyl]-3-(4-nitrophenyl)urea (CID 51961769) is 1-[[6-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-3-pyridinyl]methyl]-3-(4-nitrophenyl)urea.
What is the SMILES notation for 1-[[6-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-3-pyridinyl]methyl]-3-(4-nitrophenyl)urea?
The canonical SMILES for 1-[[6-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-3-pyridinyl]methyl]-3-(4-nitrophenyl)urea is O=C(NCc1ccc(N2CCCC[C@H]2CCO)nc1)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[[6-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-3-pyridinyl]methyl]-3-(4-nitrophenyl)urea?
The InChIKey is ODBGVRCOJPLNBH-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H25N5O4/c26-12-10-17-3-1-2-11-24(17)19-9-4-15(13-21-19)14-22-20(27)23-16-5-7-18(8-6-16)25(28)29/h4-9,13,17,26H,1-3,10-12,14H2,(H2,22,23,27)/t17-/m0/s1.
What are the key properties of 1-[[6-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-3-pyridinyl]methyl]-3-(4-nitrophenyl)urea?
1-[[6-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-3-pyridinyl]methyl]-3-(4-nitrophenyl)urea has a molecular weight of 399.45 g/mol, XLogP of 3.05, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-3-pyridinyl]methyl]-3-(4-nitrophenyl)urea is sourced from PubChem (CID 51961769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).