N-methyl-4-[(3E)-13-methyl-17-prop-1-en-2-yl-3-propylidene-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]-N-propan-2-ylaniline

C34H47N — CID 174330008

IUPACN-methyl-4-[(3E)-13-methyl-17-prop-1-en-2-yl-3-propylidene-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]-N-propan-2-ylaniline
SMILESC=C(C)C1CCC2C3CCC4=C/C(=C/CC)CCC4=C3C(c3ccc(N(C)C(C)C)cc3)CC12C
InChIInChI=1S/C34H47N/c1-8-9-24-10-16-28-26(20-24)13-17-29-32-19-18-31(22(2)3)34(32,6)21-30(33(28)29)25-11-14-27(15-12-25)35(7)23(4)5/h9,11-12,14-15,20,23,29-32H,2,8,10,13,16-19,21H2,1,3-7H3/b24-9+
InChIKeyKGXKQVHREHMOML-PGGKNCGUSA-N
MW469.76 g/mol
LogP9.39
Rot. Bonds5

About N-methyl-4-[(3E)-13-methyl-17-prop-1-en-2-yl-3-propylidene-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]-N-propan-2-ylaniline

N-methyl-4-[(3E)-13-methyl-17-prop-1-en-2-yl-3-propylidene-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]-N-propan-2-ylaniline (PubChem CID 174330008) has the molecular formula C34H47N and a molecular weight of 469.76 g/mol. Its IUPAC name is N-methyl-4-[(3E)-13-methyl-17-prop-1-en-2-yl-3-propylidene-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]-N-propan-2-ylaniline.

Molecular Properties

Compound NameN-methyl-4-[(3E)-13-methyl-17-prop-1-en-2-yl-3-propylidene-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]-N-propan-2-ylaniline
PubChem CID174330008
Molecular FormulaC34H47N
Molecular Weight469.76 g/mol
Exact Mass469.37
IUPAC NameN-methyl-4-[(3E)-13-methyl-17-prop-1-en-2-yl-3-propylidene-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]-N-propan-2-ylaniline
SMILESC=C(C)C1CCC2C3CCC4=C/C(=C/CC)CCC4=C3C(c3ccc(N(C)C(C)C)cc3)CC12C
InChIInChI=1S/C34H47N/c1-8-9-24-10-16-28-26(20-24)13-17-29-32-19-18-31(22(2)3)34(32,6)21-30(33(28)29)25-11-14-27(15-12-25)35(7)23(4)5/h9,11-12,14-15,20,23,29-32H,2,8,10,13,16-19,21H2,1,3-7H3/b24-9+
InChIKeyKGXKQVHREHMOML-PGGKNCGUSA-N
XLogP9.39
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.76
LogP ≤ 59.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[(3E)-13-methyl-17-prop-1-en-2-yl-3-propylidene-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]-N-propan-2-ylaniline?
The IUPAC name of N-methyl-4-[(3E)-13-methyl-17-prop-1-en-2-yl-3-propylidene-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]-N-propan-2-ylaniline (CID 174330008) is N-methyl-4-[(3E)-13-methyl-17-prop-1-en-2-yl-3-propylidene-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]-N-propan-2-ylaniline.
What is the SMILES notation for N-methyl-4-[(3E)-13-methyl-17-prop-1-en-2-yl-3-propylidene-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]-N-propan-2-ylaniline?
The canonical SMILES for N-methyl-4-[(3E)-13-methyl-17-prop-1-en-2-yl-3-propylidene-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]-N-propan-2-ylaniline is C=C(C)C1CCC2C3CCC4=C/C(=C/CC)CCC4=C3C(c3ccc(N(C)C(C)C)cc3)CC12C.
What is the InChIKey of N-methyl-4-[(3E)-13-methyl-17-prop-1-en-2-yl-3-propylidene-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]-N-propan-2-ylaniline?
The InChIKey is KGXKQVHREHMOML-PGGKNCGUSA-N. The full InChI is InChI=1S/C34H47N/c1-8-9-24-10-16-28-26(20-24)13-17-29-32-19-18-31(22(2)3)34(32,6)21-30(33(28)29)25-11-14-27(15-12-25)35(7)23(4)5/h9,11-12,14-15,20,23,29-32H,2,8,10,13,16-19,21H2,1,3-7H3/b24-9+.
What are the key properties of N-methyl-4-[(3E)-13-methyl-17-prop-1-en-2-yl-3-propylidene-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]-N-propan-2-ylaniline?
N-methyl-4-[(3E)-13-methyl-17-prop-1-en-2-yl-3-propylidene-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]-N-propan-2-ylaniline has a molecular weight of 469.76 g/mol, XLogP of 9.39, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[(3E)-13-methyl-17-prop-1-en-2-yl-3-propylidene-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]-N-propan-2-ylaniline is sourced from PubChem (CID 174330008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).