N-[(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl]morpholine-4-carboxamide

C22H27N5O3 — CID 25071026

IUPACN-[(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl]morpholine-4-carboxamide
SMILESNc1ccccc1NC(=O)c1ccc(N2CC[C@H](NC(=O)N3CCOCC3)C2)cc1
InChIInChI=1S/C22H27N5O3/c23-19-3-1-2-4-20(19)25-21(28)16-5-7-18(8-6-16)27-10-9-17(15-27)24-22(29)26-11-13-30-14-12-26/h1-8,17H,9-15,23H2,(H,24,29)(H,25,28)/t17-/m0/s1
InChIKeyLBFHWFNYZXAOMS-KRWDZBQOSA-N
MW409.49 g/mol
LogP2.14
Rot. Bonds4

About N-[(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl]morpholine-4-carboxamide

N-[(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl]morpholine-4-carboxamide (PubChem CID 25071026) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is N-[(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl]morpholine-4-carboxamide
PubChem CID25071026
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC NameN-[(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl]morpholine-4-carboxamide
SMILESNc1ccccc1NC(=O)c1ccc(N2CC[C@H](NC(=O)N3CCOCC3)C2)cc1
InChIInChI=1S/C22H27N5O3/c23-19-3-1-2-4-20(19)25-21(28)16-5-7-18(8-6-16)27-10-9-17(15-27)24-22(29)26-11-13-30-14-12-26/h1-8,17H,9-15,23H2,(H,24,29)(H,25,28)/t17-/m0/s1
InChIKeyLBFHWFNYZXAOMS-KRWDZBQOSA-N
XLogP2.14
TPSA99.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl]-(oxan-4-yl)carbamic acid
CID 118643888
[(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl] carbamate
CID 69032775
[(3R)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl] N-[(3S)-1-methylpyrrolidin-3-yl]carbamate
CID 67428089
O-[(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl] 4-morpholin-4-ylbutanethioate
CID 58417034
[(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl]-(cyclopropylmethyl)carbamic acid
CID 69299626
2-[1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl]ethylcarbamic acid
CID 67396623
N-[(3S)-1-phenylpyrrolidin-3-yl]pyrrolidine-1-carboxamide
CID 95155812
N-(2-aminophenyl)-4-(3-morpholin-4-yl-3-oxoprop-1-enyl)benzamide
CID 68976485
4-[(3S)-3-acetamidopyrrolidin-1-yl]-N-(5-amino-2-phenylphenyl)benzamide
CID 174677274
N-(2-amino-5-phenylphenyl)-4-[(3S)-3-hydroxypyrrolidin-1-yl]benzamide
CID 59737305
methyl N-[(3S)-1-[5-[(2-aminophenyl)carbamoyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate
CID 140529230
N-(2-amino-5-phenylphenyl)-4-[(3R)-3-aminopyrrolidin-1-yl]benzamide
CID 59737562

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl]morpholine-4-carboxamide?
The IUPAC name of N-[(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl]morpholine-4-carboxamide (CID 25071026) is N-[(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl]morpholine-4-carboxamide.
What is the SMILES notation for N-[(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl]morpholine-4-carboxamide?
The canonical SMILES for N-[(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl]morpholine-4-carboxamide is Nc1ccccc1NC(=O)c1ccc(N2CC[C@H](NC(=O)N3CCOCC3)C2)cc1.
What is the InChIKey of N-[(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl]morpholine-4-carboxamide?
The InChIKey is LBFHWFNYZXAOMS-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H27N5O3/c23-19-3-1-2-4-20(19)25-21(28)16-5-7-18(8-6-16)27-10-9-17(15-27)24-22(29)26-11-13-30-14-12-26/h1-8,17H,9-15,23H2,(H,24,29)(H,25,28)/t17-/m0/s1.
What are the key properties of N-[(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl]morpholine-4-carboxamide?
N-[(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl]morpholine-4-carboxamide has a molecular weight of 409.49 g/mol, XLogP of 2.14, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]pyrrolidin-3-yl]morpholine-4-carboxamide is sourced from PubChem (CID 25071026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).