1-[4-[[(1R)-1-(1-morpholin-4-ylcyclopentyl)ethyl]amino]-3-nitrophenyl]ethanone

C19H27N3O4 — CID 97019129

IUPAC1-[4-[[(1R)-1-(1-morpholin-4-ylcyclopentyl)ethyl]amino]-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(N[C@H](C)C2(N3CCOCC3)CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H27N3O4/c1-14(23)16-5-6-17(18(13-16)22(24)25)20-15(2)19(7-3-4-8-19)21-9-11-26-12-10-21/h5-6,13,15,20H,3-4,7-12H2,1-2H3/t15-/m1/s1
InChIKeyIFZUQSQNTBCMKQ-OAHLLOKOSA-N
MW361.44 g/mol
LogP3.24
Rot. Bonds6

About 1-[4-[[(1R)-1-(1-morpholin-4-ylcyclopentyl)ethyl]amino]-3-nitrophenyl]ethanone

1-[4-[[(1R)-1-(1-morpholin-4-ylcyclopentyl)ethyl]amino]-3-nitrophenyl]ethanone (PubChem CID 97019129) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is 1-[4-[[(1R)-1-(1-morpholin-4-ylcyclopentyl)ethyl]amino]-3-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[(1R)-1-(1-morpholin-4-ylcyclopentyl)ethyl]amino]-3-nitrophenyl]ethanone
PubChem CID97019129
Molecular FormulaC19H27N3O4
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC Name1-[4-[[(1R)-1-(1-morpholin-4-ylcyclopentyl)ethyl]amino]-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(N[C@H](C)C2(N3CCOCC3)CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H27N3O4/c1-14(23)16-5-6-17(18(13-16)22(24)25)20-15(2)19(7-3-4-8-19)21-9-11-26-12-10-21/h5-6,13,15,20H,3-4,7-12H2,1-2H3/t15-/m1/s1
InChIKeyIFZUQSQNTBCMKQ-OAHLLOKOSA-N
XLogP3.24
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.24
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(1R)-1-(1-morpholin-4-ylcyclopentyl)ethyl]amino]-3-nitrophenyl]ethanone?
The IUPAC name of 1-[4-[[(1R)-1-(1-morpholin-4-ylcyclopentyl)ethyl]amino]-3-nitrophenyl]ethanone (CID 97019129) is 1-[4-[[(1R)-1-(1-morpholin-4-ylcyclopentyl)ethyl]amino]-3-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-[[(1R)-1-(1-morpholin-4-ylcyclopentyl)ethyl]amino]-3-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-[[(1R)-1-(1-morpholin-4-ylcyclopentyl)ethyl]amino]-3-nitrophenyl]ethanone is CC(=O)c1ccc(N[C@H](C)C2(N3CCOCC3)CCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-[[(1R)-1-(1-morpholin-4-ylcyclopentyl)ethyl]amino]-3-nitrophenyl]ethanone?
The InChIKey is IFZUQSQNTBCMKQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H27N3O4/c1-14(23)16-5-6-17(18(13-16)22(24)25)20-15(2)19(7-3-4-8-19)21-9-11-26-12-10-21/h5-6,13,15,20H,3-4,7-12H2,1-2H3/t15-/m1/s1.
What are the key properties of 1-[4-[[(1R)-1-(1-morpholin-4-ylcyclopentyl)ethyl]amino]-3-nitrophenyl]ethanone?
1-[4-[[(1R)-1-(1-morpholin-4-ylcyclopentyl)ethyl]amino]-3-nitrophenyl]ethanone has a molecular weight of 361.44 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(1R)-1-(1-morpholin-4-ylcyclopentyl)ethyl]amino]-3-nitrophenyl]ethanone is sourced from PubChem (CID 97019129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).