(E)-3-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl]-N-pentylprop-2-enamide

C23H34N4O — CID 18349565

IUPAC(E)-3-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl]-N-pentylprop-2-enamide
SMILESCCCCCNC(=O)/C=C/c1ccc(C(C)(C)NCCCn2ccnc2)cc1
InChIInChI=1S/C23H34N4O/c1-4-5-6-14-25-22(28)13-10-20-8-11-21(12-9-20)23(2,3)26-15-7-17-27-18-16-24-19-27/h8-13,16,18-19,26H,4-7,14-15,17H2,1-3H3,(H,25,28)/b13-10+
InChIKeyPOWQZZYETBCSIP-JLHYYAGUSA-N
MW382.55 g/mol
LogP4.12
Rot. Bonds12

About (E)-3-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl]-N-pentylprop-2-enamide

(E)-3-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl]-N-pentylprop-2-enamide (PubChem CID 18349565) has the molecular formula C23H34N4O and a molecular weight of 382.55 g/mol. Its IUPAC name is (E)-3-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl]-N-pentylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl]-N-pentylprop-2-enamide
PubChem CID18349565
Molecular FormulaC23H34N4O
Molecular Weight382.55 g/mol
Exact Mass382.27
IUPAC Name(E)-3-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl]-N-pentylprop-2-enamide
SMILESCCCCCNC(=O)/C=C/c1ccc(C(C)(C)NCCCn2ccnc2)cc1
InChIInChI=1S/C23H34N4O/c1-4-5-6-14-25-22(28)13-10-20-8-11-21(12-9-20)23(2,3)26-15-7-17-27-18-16-24-19-27/h8-13,16,18-19,26H,4-7,14-15,17H2,1-3H3,(H,25,28)/b13-10+
InChIKeyPOWQZZYETBCSIP-JLHYYAGUSA-N
XLogP4.12
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.55
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(diethylsulfamoyl)phenyl]-N-(3-imidazol-1-ylpropyl)prop-2-enamide
CID 78780942
[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl] pentanoate
CID 19429473
(E)-3-(3,4-dimethoxyphenyl)-N-(3-imidazol-1-ylpropyl)prop-2-enamide
CID 6310678
(E)-N-(4-imidazol-1-ylbutyl)-3-(6-methoxynaphthalen-2-yl)prop-2-enamide
CID 166204567
2-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl]pentanoic acid
CID 67612775
4-[3-(2-imidazol-1-ylethylamino)-3-oxoprop-1-enyl]benzoic acid;hydrochloride
CID 157466680
3-[3-chloro-4-(dimethylamino)phenyl]-N-(3-imidazol-1-ylpropyl)prop-2-enamide
CID 76585380
N-(3-imidazol-1-ylpropyl)-4-[(E)-pent-1-enyl]benzamide
CID 59864516
N-(4-imidazol-1-ylbutyl)but-2-enamide
CID 78968417
(E)-N-(3-imidazol-1-ylpropyl)-3-(3-methoxyphenyl)prop-2-enamide
CID 27397163
N-(3-imidazol-1-ylpropyl)-2-(4-phenylphenyl)propan-2-amine
CID 19429444
4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]-N,N-dipropylbenzenesulfonamide
CID 18349761

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl]-N-pentylprop-2-enamide?
The IUPAC name of (E)-3-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl]-N-pentylprop-2-enamide (CID 18349565) is (E)-3-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl]-N-pentylprop-2-enamide.
What is the SMILES notation for (E)-3-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl]-N-pentylprop-2-enamide?
The canonical SMILES for (E)-3-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl]-N-pentylprop-2-enamide is CCCCCNC(=O)/C=C/c1ccc(C(C)(C)NCCCn2ccnc2)cc1.
What is the InChIKey of (E)-3-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl]-N-pentylprop-2-enamide?
The InChIKey is POWQZZYETBCSIP-JLHYYAGUSA-N. The full InChI is InChI=1S/C23H34N4O/c1-4-5-6-14-25-22(28)13-10-20-8-11-21(12-9-20)23(2,3)26-15-7-17-27-18-16-24-19-27/h8-13,16,18-19,26H,4-7,14-15,17H2,1-3H3,(H,25,28)/b13-10+.
What are the key properties of (E)-3-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl]-N-pentylprop-2-enamide?
(E)-3-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl]-N-pentylprop-2-enamide has a molecular weight of 382.55 g/mol, XLogP of 4.12, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl]-N-pentylprop-2-enamide is sourced from PubChem (CID 18349565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).