[(Z)-6-(dimethylamino)-4,4-diphenylhept-2-en-3-yl] N-(pyrrolidin-3-ylmethyl)carbamate

C27H37N3O2 — CID 176556954

IUPAC[(Z)-6-(dimethylamino)-4,4-diphenylhept-2-en-3-yl] N-(pyrrolidin-3-ylmethyl)carbamate
SMILESC/C=C(\OC(=O)NCC1CCNC1)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H37N3O2/c1-5-25(32-26(31)29-20-22-16-17-28-19-22)27(18-21(2)30(3)4,23-12-8-6-9-13-23)24-14-10-7-11-15-24/h5-15,21-22,28H,16-20H2,1-4H3,(H,29,31)/b25-5-
InChIKeyYGFDALLKNHMMIA-FISMNSNESA-N
MW435.61 g/mol
LogP4.55
Rot. Bonds9

About [(Z)-6-(dimethylamino)-4,4-diphenylhept-2-en-3-yl] N-(pyrrolidin-3-ylmethyl)carbamate

[(Z)-6-(dimethylamino)-4,4-diphenylhept-2-en-3-yl] N-(pyrrolidin-3-ylmethyl)carbamate (PubChem CID 176556954) has the molecular formula C27H37N3O2 and a molecular weight of 435.61 g/mol. Its IUPAC name is [(Z)-6-(dimethylamino)-4,4-diphenylhept-2-en-3-yl] N-(pyrrolidin-3-ylmethyl)carbamate.

Molecular Properties

Compound Name[(Z)-6-(dimethylamino)-4,4-diphenylhept-2-en-3-yl] N-(pyrrolidin-3-ylmethyl)carbamate
PubChem CID176556954
Molecular FormulaC27H37N3O2
Molecular Weight435.61 g/mol
Exact Mass435.29
IUPAC Name[(Z)-6-(dimethylamino)-4,4-diphenylhept-2-en-3-yl] N-(pyrrolidin-3-ylmethyl)carbamate
SMILESC/C=C(\OC(=O)NCC1CCNC1)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H37N3O2/c1-5-25(32-26(31)29-20-22-16-17-28-19-22)27(18-21(2)30(3)4,23-12-8-6-9-13-23)24-14-10-7-11-15-24/h5-15,21-22,28H,16-20H2,1-4H3,(H,29,31)/b25-5-
InChIKeyYGFDALLKNHMMIA-FISMNSNESA-N
XLogP4.55
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.61
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

[(Z)-6-(dimethylamino)-4,4-diphenylhept-2-en-3-yl] N-[[4-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]morpholin-2-yl]methyl]carbamate
CID 168757269
(E)-6-(dimethylamino)-3-ethyl-4,4-diphenylhept-2-enoic acid
CID 70524409
(4R)-4-(dimethylamino)-2,2-diphenylpentanamide
CID 51382597
3-phenoxy-N-(pyrrolidin-3-ylmethyl)propanamide
CID 80564423
2-methylpropyl N-(pyrrolidin-3-ylmethyl)carbamate
CID 80563571
2-ethyl-2-phenyl-N-(piperidin-3-ylmethyl)butanamide
CID 119461637
4-(dimethylamino)-2,2-diphenyl-N-propan-2-ylpentanamide;hydrochloride
CID 3032186
2-hydroxy-2,2-diphenyl-N-(piperidin-4-ylmethyl)acetamide
CID 10403987
2-methylsulfanyl-N-(pyrrolidin-3-ylmethyl)benzamide
CID 80564481
2-methyl-N-(pyrrolidin-3-ylmethyl)propanamide;hydrochloride
CID 172876281
1-(1-phenylethyl)-3-(piperidin-4-ylmethyl)urea;hydrochloride
CID 171393262
2,2-dimethyl-N-(pyrrolidin-3-ylmethyl)propanamide
CID 58790353

Frequently Asked Questions

What is the IUPAC name of [(Z)-6-(dimethylamino)-4,4-diphenylhept-2-en-3-yl] N-(pyrrolidin-3-ylmethyl)carbamate?
The IUPAC name of [(Z)-6-(dimethylamino)-4,4-diphenylhept-2-en-3-yl] N-(pyrrolidin-3-ylmethyl)carbamate (CID 176556954) is [(Z)-6-(dimethylamino)-4,4-diphenylhept-2-en-3-yl] N-(pyrrolidin-3-ylmethyl)carbamate.
What is the SMILES notation for [(Z)-6-(dimethylamino)-4,4-diphenylhept-2-en-3-yl] N-(pyrrolidin-3-ylmethyl)carbamate?
The canonical SMILES for [(Z)-6-(dimethylamino)-4,4-diphenylhept-2-en-3-yl] N-(pyrrolidin-3-ylmethyl)carbamate is C/C=C(\OC(=O)NCC1CCNC1)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(Z)-6-(dimethylamino)-4,4-diphenylhept-2-en-3-yl] N-(pyrrolidin-3-ylmethyl)carbamate?
The InChIKey is YGFDALLKNHMMIA-FISMNSNESA-N. The full InChI is InChI=1S/C27H37N3O2/c1-5-25(32-26(31)29-20-22-16-17-28-19-22)27(18-21(2)30(3)4,23-12-8-6-9-13-23)24-14-10-7-11-15-24/h5-15,21-22,28H,16-20H2,1-4H3,(H,29,31)/b25-5-.
What are the key properties of [(Z)-6-(dimethylamino)-4,4-diphenylhept-2-en-3-yl] N-(pyrrolidin-3-ylmethyl)carbamate?
[(Z)-6-(dimethylamino)-4,4-diphenylhept-2-en-3-yl] N-(pyrrolidin-3-ylmethyl)carbamate has a molecular weight of 435.61 g/mol, XLogP of 4.55, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-6-(dimethylamino)-4,4-diphenylhept-2-en-3-yl] N-(pyrrolidin-3-ylmethyl)carbamate is sourced from PubChem (CID 176556954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).