N-(2-aminophenyl)-3-[4-[1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(oxan-4-ylamino)-2-oxoethyl]phenyl]prop-2-enamide

C26H32N4O4 — CID 91165032

IUPACN-(2-aminophenyl)-3-[4-[1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(oxan-4-ylamino)-2-oxoethyl]phenyl]prop-2-enamide
SMILESNc1ccccc1NC(=O)C=Cc1ccc(C(C(=O)NC2CCOCC2)N2CC[C@H](O)C2)cc1
InChIInChI=1S/C26H32N4O4/c27-22-3-1-2-4-23(22)29-24(32)10-7-18-5-8-19(9-6-18)25(30-14-11-21(31)17-30)26(33)28-20-12-15-34-16-13-20/h1-10,20-21,25,31H,11-17,27H2,(H,28,33)(H,29,32)/t21-,25?/m0/s1
InChIKeyUQKUJEWVEREHNO-BWDMCYIDSA-N
MW464.57 g/mol
LogP2.32
Rot. Bonds7

About N-(2-aminophenyl)-3-[4-[1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(oxan-4-ylamino)-2-oxoethyl]phenyl]prop-2-enamide

N-(2-aminophenyl)-3-[4-[1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(oxan-4-ylamino)-2-oxoethyl]phenyl]prop-2-enamide (PubChem CID 91165032) has the molecular formula C26H32N4O4 and a molecular weight of 464.57 g/mol. Its IUPAC name is N-(2-aminophenyl)-3-[4-[1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(oxan-4-ylamino)-2-oxoethyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-3-[4-[1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(oxan-4-ylamino)-2-oxoethyl]phenyl]prop-2-enamide
PubChem CID91165032
Molecular FormulaC26H32N4O4
Molecular Weight464.57 g/mol
Exact Mass464.24
IUPAC NameN-(2-aminophenyl)-3-[4-[1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(oxan-4-ylamino)-2-oxoethyl]phenyl]prop-2-enamide
SMILESNc1ccccc1NC(=O)C=Cc1ccc(C(C(=O)NC2CCOCC2)N2CC[C@H](O)C2)cc1
InChIInChI=1S/C26H32N4O4/c27-22-3-1-2-4-23(22)29-24(32)10-7-18-5-8-19(9-6-18)25(30-14-11-21(31)17-30)26(33)28-20-12-15-34-16-13-20/h1-10,20-21,25,31H,11-17,27H2,(H,28,33)(H,29,32)/t21-,25?/m0/s1
InChIKeyUQKUJEWVEREHNO-BWDMCYIDSA-N
XLogP2.32
TPSA116.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 52.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(2-aminophenyl)-3-[4-[2-(4-bromoanilino)-2-oxo-1-(3-piperidin-1-ylpyrrolidin-1-yl)ethyl]phenyl]prop-2-enamide
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N-(2-aminophenyl)-3-[4-[2-(cyclohexylamino)-1-(cyclopropylamino)-2-oxoethyl]phenyl]prop-2-enamide
CID 68513464
N-(2-aminophenyl)-2-(3-hydroxypyrrolidin-1-yl)propanamide
CID 62942601
N-(2-aminophenyl)-3-[4-[1-(azetidin-1-yl)-2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]phenyl]prop-2-enamide
CID 68508278
(E)-N-(2-morpholin-4-ylphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 1291388
N-(2-aminophenyl)-3-(4-bromophenyl)prop-2-enamide
CID 69082586
(E)-N-(2-aminophenyl)-3-(4-bromophenyl)prop-2-enamide
CID 20786027
N-(2-aminophenyl)-3-[4-[1-[2-(oxan-4-yl)ethylamino]-2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]phenyl]prop-2-enamide
CID 68509558
N-(2-aminophenyl)-4-[3-(2,3-dihydro-1H-inden-2-ylamino)-3-oxoprop-1-enyl]benzamide
CID 68977988
N-(2-aminophenyl)-4-(3-morpholin-4-yl-3-oxoprop-1-enyl)benzamide
CID 68976485
(E)-N-(2-aminophenyl)-3-[4-[2-(4-bromoanilino)-1-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-2-oxoethyl]phenyl]prop-2-enamide
CID 59238289
(E)-N-(2-aminophenyl)-3-[4-(2-morpholin-4-ylethoxyiminomethyl)phenyl]prop-2-enamide;hydrochloride
CID 140526726

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-3-[4-[1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(oxan-4-ylamino)-2-oxoethyl]phenyl]prop-2-enamide?
The IUPAC name of N-(2-aminophenyl)-3-[4-[1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(oxan-4-ylamino)-2-oxoethyl]phenyl]prop-2-enamide (CID 91165032) is N-(2-aminophenyl)-3-[4-[1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(oxan-4-ylamino)-2-oxoethyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-(2-aminophenyl)-3-[4-[1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(oxan-4-ylamino)-2-oxoethyl]phenyl]prop-2-enamide?
The canonical SMILES for N-(2-aminophenyl)-3-[4-[1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(oxan-4-ylamino)-2-oxoethyl]phenyl]prop-2-enamide is Nc1ccccc1NC(=O)C=Cc1ccc(C(C(=O)NC2CCOCC2)N2CC[C@H](O)C2)cc1.
What is the InChIKey of N-(2-aminophenyl)-3-[4-[1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(oxan-4-ylamino)-2-oxoethyl]phenyl]prop-2-enamide?
The InChIKey is UQKUJEWVEREHNO-BWDMCYIDSA-N. The full InChI is InChI=1S/C26H32N4O4/c27-22-3-1-2-4-23(22)29-24(32)10-7-18-5-8-19(9-6-18)25(30-14-11-21(31)17-30)26(33)28-20-12-15-34-16-13-20/h1-10,20-21,25,31H,11-17,27H2,(H,28,33)(H,29,32)/t21-,25?/m0/s1.
What are the key properties of N-(2-aminophenyl)-3-[4-[1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(oxan-4-ylamino)-2-oxoethyl]phenyl]prop-2-enamide?
N-(2-aminophenyl)-3-[4-[1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(oxan-4-ylamino)-2-oxoethyl]phenyl]prop-2-enamide has a molecular weight of 464.57 g/mol, XLogP of 2.32, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-3-[4-[1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(oxan-4-ylamino)-2-oxoethyl]phenyl]prop-2-enamide is sourced from PubChem (CID 91165032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).