N-[4-(2-phenylethylamino)quinazolin-6-yl]-3-(prop-2-enoylamino)propanamide

C22H23N5O2 — CID 69463534

IUPACN-[4-(2-phenylethylamino)quinazolin-6-yl]-3-(prop-2-enoylamino)propanamide
SMILESC=CC(=O)NCCC(=O)Nc1ccc2ncnc(NCCc3ccccc3)c2c1
InChIInChI=1S/C22H23N5O2/c1-2-20(28)23-13-11-21(29)27-17-8-9-19-18(14-17)22(26-15-25-19)24-12-10-16-6-4-3-5-7-16/h2-9,14-15H,1,10-13H2,(H,23,28)(H,27,29)(H,24,25,26)
InChIKeyMCIOWIMTKVYQEY-UHFFFAOYSA-N
MW389.46 g/mol
LogP2.92
Rot. Bonds9

About N-[4-(2-phenylethylamino)quinazolin-6-yl]-3-(prop-2-enoylamino)propanamide

N-[4-(2-phenylethylamino)quinazolin-6-yl]-3-(prop-2-enoylamino)propanamide (PubChem CID 69463534) has the molecular formula C22H23N5O2 and a molecular weight of 389.46 g/mol. Its IUPAC name is N-[4-(2-phenylethylamino)quinazolin-6-yl]-3-(prop-2-enoylamino)propanamide.

Molecular Properties

Compound NameN-[4-(2-phenylethylamino)quinazolin-6-yl]-3-(prop-2-enoylamino)propanamide
PubChem CID69463534
Molecular FormulaC22H23N5O2
Molecular Weight389.46 g/mol
Exact Mass389.19
IUPAC NameN-[4-(2-phenylethylamino)quinazolin-6-yl]-3-(prop-2-enoylamino)propanamide
SMILESC=CC(=O)NCCC(=O)Nc1ccc2ncnc(NCCc3ccccc3)c2c1
InChIInChI=1S/C22H23N5O2/c1-2-20(28)23-13-11-21(29)27-17-8-9-19-18(14-17)22(26-15-25-19)24-12-10-16-6-4-3-5-7-16/h2-9,14-15H,1,10-13H2,(H,23,28)(H,27,29)(H,24,25,26)
InChIKeyMCIOWIMTKVYQEY-UHFFFAOYSA-N
XLogP2.92
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3-(prop-2-enoylamino)propanamide
CID 11699271
N-(4-hydroxyphenyl)-3-(quinazolin-4-ylamino)propanamide
CID 110437211
8-oxo-8-[4-[4-(2-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]octanoic acid
CID 69164350
4-phenylmethoxyaniline;N-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]prop-2-enamide
CID 18535778
tert-butyl N-[3-[[4-[(2-benzylazaindigol-3-yl)amino]quinazolin-6-yl]amino]-3-oxopropyl]carbamate
CID 140521839
[3-[[4-(N-ethylanilino)quinazolin-6-yl]amino]-3-oxopropyl]carbamic acid
CID 69463489
N-[4-(4-bromoanilino)quinazolin-6-yl]prop-2-enamide
CID 15159375
N-[3-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-3-oxopropyl]-3-methylbut-2-enamide
CID 11562990
N-[3-[2-[(6-cyanoquinazolin-4-yl)amino]ethyl]phenyl]acetamide
CID 56942640
N-[3-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-3-oxopropyl]-6-oxohexa-2,4-dienamide
CID 87361177
6-[bis(4-chlorophenyl)methyl]-N-(2-phenylethyl)quinazolin-4-amine
CID 118916056
N-[4-[2-[(6,7-difluoroquinazolin-4-yl)amino]ethyl]phenyl]acetamide
CID 99811987

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-phenylethylamino)quinazolin-6-yl]-3-(prop-2-enoylamino)propanamide?
The IUPAC name of N-[4-(2-phenylethylamino)quinazolin-6-yl]-3-(prop-2-enoylamino)propanamide (CID 69463534) is N-[4-(2-phenylethylamino)quinazolin-6-yl]-3-(prop-2-enoylamino)propanamide.
What is the SMILES notation for N-[4-(2-phenylethylamino)quinazolin-6-yl]-3-(prop-2-enoylamino)propanamide?
The canonical SMILES for N-[4-(2-phenylethylamino)quinazolin-6-yl]-3-(prop-2-enoylamino)propanamide is C=CC(=O)NCCC(=O)Nc1ccc2ncnc(NCCc3ccccc3)c2c1.
What is the InChIKey of N-[4-(2-phenylethylamino)quinazolin-6-yl]-3-(prop-2-enoylamino)propanamide?
The InChIKey is MCIOWIMTKVYQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2/c1-2-20(28)23-13-11-21(29)27-17-8-9-19-18(14-17)22(26-15-25-19)24-12-10-16-6-4-3-5-7-16/h2-9,14-15H,1,10-13H2,(H,23,28)(H,27,29)(H,24,25,26).
What are the key properties of N-[4-(2-phenylethylamino)quinazolin-6-yl]-3-(prop-2-enoylamino)propanamide?
N-[4-(2-phenylethylamino)quinazolin-6-yl]-3-(prop-2-enoylamino)propanamide has a molecular weight of 389.46 g/mol, XLogP of 2.92, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-phenylethylamino)quinazolin-6-yl]-3-(prop-2-enoylamino)propanamide is sourced from PubChem (CID 69463534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).