(Z)-3-imino-N,N-dimethyl-2-[3-[7-[4-(1-methylcyclobutyl)butyl]-6-(2-methyl-2H-pyrrol-4-yl)-3H-azepin-2-yl]phenyl]prop-1-en-1-amine

C31H40N4 — CID 163779498

IUPAC(Z)-3-imino-N,N-dimethyl-2-[3-[7-[4-(1-methylcyclobutyl)butyl]-6-(2-methyl-2H-pyrrol-4-yl)-3H-azepin-2-yl]phenyl]prop-1-en-1-amine
SMILES[H]/N=C/C(=C\N(C)C)c1cccc(C2=NC(CCCCC3(C)CCC3)=C(C3=CC(C)N=C3)C=CC2)c1
InChIInChI=1S/C31H40N4/c1-23-18-26(21-33-23)28-12-8-14-29(34-30(28)13-5-6-15-31(2)16-9-17-31)25-11-7-10-24(19-25)27(20-32)22-35(3)4/h7-8,10-12,18-23,32H,5-6,9,13-17H2,1-4H3/b27-22+,32-20+
InChIKeyMNLAMLZCRXBYEG-UEHLWQMFSA-N
MW468.69 g/mol
LogP7.39
Rot. Bonds10

About (Z)-3-imino-N,N-dimethyl-2-[3-[7-[4-(1-methylcyclobutyl)butyl]-6-(2-methyl-2H-pyrrol-4-yl)-3H-azepin-2-yl]phenyl]prop-1-en-1-amine

(Z)-3-imino-N,N-dimethyl-2-[3-[7-[4-(1-methylcyclobutyl)butyl]-6-(2-methyl-2H-pyrrol-4-yl)-3H-azepin-2-yl]phenyl]prop-1-en-1-amine (PubChem CID 163779498) has the molecular formula C31H40N4 and a molecular weight of 468.69 g/mol. Its IUPAC name is (Z)-3-imino-N,N-dimethyl-2-[3-[7-[4-(1-methylcyclobutyl)butyl]-6-(2-methyl-2H-pyrrol-4-yl)-3H-azepin-2-yl]phenyl]prop-1-en-1-amine.

Molecular Properties

Compound Name(Z)-3-imino-N,N-dimethyl-2-[3-[7-[4-(1-methylcyclobutyl)butyl]-6-(2-methyl-2H-pyrrol-4-yl)-3H-azepin-2-yl]phenyl]prop-1-en-1-amine
PubChem CID163779498
Molecular FormulaC31H40N4
Molecular Weight468.69 g/mol
Exact Mass468.33
IUPAC Name(Z)-3-imino-N,N-dimethyl-2-[3-[7-[4-(1-methylcyclobutyl)butyl]-6-(2-methyl-2H-pyrrol-4-yl)-3H-azepin-2-yl]phenyl]prop-1-en-1-amine
SMILES[H]/N=C/C(=C\N(C)C)c1cccc(C2=NC(CCCCC3(C)CCC3)=C(C3=CC(C)N=C3)C=CC2)c1
InChIInChI=1S/C31H40N4/c1-23-18-26(21-33-23)28-12-8-14-29(34-30(28)13-5-6-15-31(2)16-9-17-31)25-11-7-10-24(19-25)27(20-32)22-35(3)4/h7-8,10-12,18-23,32H,5-6,9,13-17H2,1-4H3/b27-22+,32-20+
InChIKeyMNLAMLZCRXBYEG-UEHLWQMFSA-N
XLogP7.39
TPSA51.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.69
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-imino-N,N-dimethyl-2-[3-[7-[4-(1-methylcyclobutyl)butyl]-6-(2-methyl-2H-pyrrol-4-yl)-3H-azepin-2-yl]phenyl]prop-1-en-1-amine?
The IUPAC name of (Z)-3-imino-N,N-dimethyl-2-[3-[7-[4-(1-methylcyclobutyl)butyl]-6-(2-methyl-2H-pyrrol-4-yl)-3H-azepin-2-yl]phenyl]prop-1-en-1-amine (CID 163779498) is (Z)-3-imino-N,N-dimethyl-2-[3-[7-[4-(1-methylcyclobutyl)butyl]-6-(2-methyl-2H-pyrrol-4-yl)-3H-azepin-2-yl]phenyl]prop-1-en-1-amine.
What is the SMILES notation for (Z)-3-imino-N,N-dimethyl-2-[3-[7-[4-(1-methylcyclobutyl)butyl]-6-(2-methyl-2H-pyrrol-4-yl)-3H-azepin-2-yl]phenyl]prop-1-en-1-amine?
The canonical SMILES for (Z)-3-imino-N,N-dimethyl-2-[3-[7-[4-(1-methylcyclobutyl)butyl]-6-(2-methyl-2H-pyrrol-4-yl)-3H-azepin-2-yl]phenyl]prop-1-en-1-amine is [H]/N=C/C(=C\N(C)C)c1cccc(C2=NC(CCCCC3(C)CCC3)=C(C3=CC(C)N=C3)C=CC2)c1.
What is the InChIKey of (Z)-3-imino-N,N-dimethyl-2-[3-[7-[4-(1-methylcyclobutyl)butyl]-6-(2-methyl-2H-pyrrol-4-yl)-3H-azepin-2-yl]phenyl]prop-1-en-1-amine?
The InChIKey is MNLAMLZCRXBYEG-UEHLWQMFSA-N. The full InChI is InChI=1S/C31H40N4/c1-23-18-26(21-33-23)28-12-8-14-29(34-30(28)13-5-6-15-31(2)16-9-17-31)25-11-7-10-24(19-25)27(20-32)22-35(3)4/h7-8,10-12,18-23,32H,5-6,9,13-17H2,1-4H3/b27-22+,32-20+.
What are the key properties of (Z)-3-imino-N,N-dimethyl-2-[3-[7-[4-(1-methylcyclobutyl)butyl]-6-(2-methyl-2H-pyrrol-4-yl)-3H-azepin-2-yl]phenyl]prop-1-en-1-amine?
(Z)-3-imino-N,N-dimethyl-2-[3-[7-[4-(1-methylcyclobutyl)butyl]-6-(2-methyl-2H-pyrrol-4-yl)-3H-azepin-2-yl]phenyl]prop-1-en-1-amine has a molecular weight of 468.69 g/mol, XLogP of 7.39, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-imino-N,N-dimethyl-2-[3-[7-[4-(1-methylcyclobutyl)butyl]-6-(2-methyl-2H-pyrrol-4-yl)-3H-azepin-2-yl]phenyl]prop-1-en-1-amine is sourced from PubChem (CID 163779498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).