(E)-3-[4-[[[4-(dipropylamino)cyclohexyl]amino]methyl]phenyl]-N,N-bis(1H-imidazol-2-ylmethyl)prop-2-enamide

C30H43N7O — CID 67163063

IUPAC(E)-3-[4-[[[4-(dipropylamino)cyclohexyl]amino]methyl]phenyl]-N,N-bis(1H-imidazol-2-ylmethyl)prop-2-enamide
SMILESCCCN(CCC)C1CCC(NCc2ccc(/C=C/C(=O)N(Cc3ncc[nH]3)Cc3ncc[nH]3)cc2)CC1
InChIInChI=1S/C30H43N7O/c1-3-19-36(20-4-2)27-12-10-26(11-13-27)35-21-25-7-5-24(6-8-25)9-14-30(38)37(22-28-31-15-16-32-28)23-29-33-17-18-34-29/h5-9,14-18,26-27,35H,3-4,10-13,19-23H2,1-2H3,(H,31,32)(H,33,34)/b14-9+
InChIKeyPZQZVOOSDHBVSR-NTEUORMPSA-N
MW517.72 g/mol
LogP4.90
Rot. Bonds14

About (E)-3-[4-[[[4-(dipropylamino)cyclohexyl]amino]methyl]phenyl]-N,N-bis(1H-imidazol-2-ylmethyl)prop-2-enamide

(E)-3-[4-[[[4-(dipropylamino)cyclohexyl]amino]methyl]phenyl]-N,N-bis(1H-imidazol-2-ylmethyl)prop-2-enamide (PubChem CID 67163063) has the molecular formula C30H43N7O and a molecular weight of 517.72 g/mol. Its IUPAC name is (E)-3-[4-[[[4-(dipropylamino)cyclohexyl]amino]methyl]phenyl]-N,N-bis(1H-imidazol-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[[[4-(dipropylamino)cyclohexyl]amino]methyl]phenyl]-N,N-bis(1H-imidazol-2-ylmethyl)prop-2-enamide
PubChem CID67163063
Molecular FormulaC30H43N7O
Molecular Weight517.72 g/mol
Exact Mass517.35
IUPAC Name(E)-3-[4-[[[4-(dipropylamino)cyclohexyl]amino]methyl]phenyl]-N,N-bis(1H-imidazol-2-ylmethyl)prop-2-enamide
SMILESCCCN(CCC)C1CCC(NCc2ccc(/C=C/C(=O)N(Cc3ncc[nH]3)Cc3ncc[nH]3)cc2)CC1
InChIInChI=1S/C30H43N7O/c1-3-19-36(20-4-2)27-12-10-26(11-13-27)35-21-25-7-5-24(6-8-25)9-14-30(38)37(22-28-31-15-16-32-28)23-29-33-17-18-34-29/h5-9,14-18,26-27,35H,3-4,10-13,19-23H2,1-2H3,(H,31,32)(H,33,34)/b14-9+
InChIKeyPZQZVOOSDHBVSR-NTEUORMPSA-N
XLogP4.90
TPSA92.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.72
LogP ≤ 54.90
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[[4-(dipropylamino)cyclohexyl]amino]methyl]phenyl]-N,N-bis(1H-imidazol-2-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-[4-[[[4-(dipropylamino)cyclohexyl]amino]methyl]phenyl]-N,N-bis(1H-imidazol-2-ylmethyl)prop-2-enamide (CID 67163063) is (E)-3-[4-[[[4-(dipropylamino)cyclohexyl]amino]methyl]phenyl]-N,N-bis(1H-imidazol-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-[[[4-(dipropylamino)cyclohexyl]amino]methyl]phenyl]-N,N-bis(1H-imidazol-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-[4-[[[4-(dipropylamino)cyclohexyl]amino]methyl]phenyl]-N,N-bis(1H-imidazol-2-ylmethyl)prop-2-enamide is CCCN(CCC)C1CCC(NCc2ccc(/C=C/C(=O)N(Cc3ncc[nH]3)Cc3ncc[nH]3)cc2)CC1.
What is the InChIKey of (E)-3-[4-[[[4-(dipropylamino)cyclohexyl]amino]methyl]phenyl]-N,N-bis(1H-imidazol-2-ylmethyl)prop-2-enamide?
The InChIKey is PZQZVOOSDHBVSR-NTEUORMPSA-N. The full InChI is InChI=1S/C30H43N7O/c1-3-19-36(20-4-2)27-12-10-26(11-13-27)35-21-25-7-5-24(6-8-25)9-14-30(38)37(22-28-31-15-16-32-28)23-29-33-17-18-34-29/h5-9,14-18,26-27,35H,3-4,10-13,19-23H2,1-2H3,(H,31,32)(H,33,34)/b14-9+.
What are the key properties of (E)-3-[4-[[[4-(dipropylamino)cyclohexyl]amino]methyl]phenyl]-N,N-bis(1H-imidazol-2-ylmethyl)prop-2-enamide?
(E)-3-[4-[[[4-(dipropylamino)cyclohexyl]amino]methyl]phenyl]-N,N-bis(1H-imidazol-2-ylmethyl)prop-2-enamide has a molecular weight of 517.72 g/mol, XLogP of 4.90, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[[4-(dipropylamino)cyclohexyl]amino]methyl]phenyl]-N,N-bis(1H-imidazol-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 67163063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).