(E)-N-[(3aR,7aR)-2-oxo-1,3-di(propan-2-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]-1-naphthalen-1-ylmethanimine

C23H32N3OP — CID 177412797

IUPAC(E)-N-[(3aR,7aR)-2-oxo-1,3-di(propan-2-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]-1-naphthalen-1-ylmethanimine
SMILESCC(C)N1[C@@H]2CCCC[C@H]2N(C(C)C)P1(=O)/N=C/c1cccc2ccccc12
InChIInChI=1S/C23H32N3OP/c1-17(2)25-22-14-7-8-15-23(22)26(18(3)4)28(25,27)24-16-20-12-9-11-19-10-5-6-13-21(19)20/h5-6,9-13,16-18,22-23H,7-8,14-15H2,1-4H3/b24-16+/t22-,23-/m1/s1
InChIKeyDAPNKMJPFFGWQJ-KEBYFXCJSA-N
MW397.50 g/mol
LogP6.11
Rot. Bonds4

About (E)-N-[(3aR,7aR)-2-oxo-1,3-di(propan-2-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]-1-naphthalen-1-ylmethanimine

(E)-N-[(3aR,7aR)-2-oxo-1,3-di(propan-2-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]-1-naphthalen-1-ylmethanimine (PubChem CID 177412797) has the molecular formula C23H32N3OP and a molecular weight of 397.50 g/mol. Its IUPAC name is (E)-N-[(3aR,7aR)-2-oxo-1,3-di(propan-2-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]-1-naphthalen-1-ylmethanimine.

Molecular Properties

Compound Name(E)-N-[(3aR,7aR)-2-oxo-1,3-di(propan-2-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]-1-naphthalen-1-ylmethanimine
PubChem CID177412797
Molecular FormulaC23H32N3OP
Molecular Weight397.50 g/mol
Exact Mass397.23
IUPAC Name(E)-N-[(3aR,7aR)-2-oxo-1,3-di(propan-2-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]-1-naphthalen-1-ylmethanimine
SMILESCC(C)N1[C@@H]2CCCC[C@H]2N(C(C)C)P1(=O)/N=C/c1cccc2ccccc12
InChIInChI=1S/C23H32N3OP/c1-17(2)25-22-14-7-8-15-23(22)26(18(3)4)28(25,27)24-16-20-12-9-11-19-10-5-6-13-21(19)20/h5-6,9-13,16-18,22-23H,7-8,14-15H2,1-4H3/b24-16+/t22-,23-/m1/s1
InChIKeyDAPNKMJPFFGWQJ-KEBYFXCJSA-N
XLogP6.11
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.50
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(3aR,7aR)-1,3-bis(naphthalen-1-ylmethyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]-1-(2-methylphenyl)methanimine
CID 25241768
1-naphthalen-1-yl-N-propan-2-ylmethanimine
CID 10352682
1-naphthalen-1-yl-N-phenylmethanimine
CID 615538
(E)-1-[(3aR,7aR)-2-oxo-1,3-di(propan-2-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]-3-phenylprop-2-en-1-ol
CID 10248961
N-(naphthalen-1-ylmethylidene)sulfamoyl fluoride
CID 175231621
(2S)-4-methyl-2-(naphthalen-1-ylmethylideneamino)-1,1-diphenylpentan-1-ol
CID 101464213
N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-naphthalen-1-ylmethanimine
CID 5164537
N-[(E)-naphthalen-1-ylmethylideneamino]methanamine
CID 110337745
N-[(Z)-naphthalen-1-ylmethylideneamino]cyclopropanecarboxamide
CID 5420009
2-methyl-N-[(E)-naphthalen-1-ylmethylideneamino]propan-2-amine
CID 22891976
2-bromo-N-(naphthalen-1-ylmethylideneamino)propanamide
CID 5046667
2-bromo-1,3-bis(naphthalen-1-ylmethyl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole 2-oxide
CID 123254446

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(3aR,7aR)-2-oxo-1,3-di(propan-2-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]-1-naphthalen-1-ylmethanimine?
The IUPAC name of (E)-N-[(3aR,7aR)-2-oxo-1,3-di(propan-2-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]-1-naphthalen-1-ylmethanimine (CID 177412797) is (E)-N-[(3aR,7aR)-2-oxo-1,3-di(propan-2-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]-1-naphthalen-1-ylmethanimine.
What is the SMILES notation for (E)-N-[(3aR,7aR)-2-oxo-1,3-di(propan-2-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]-1-naphthalen-1-ylmethanimine?
The canonical SMILES for (E)-N-[(3aR,7aR)-2-oxo-1,3-di(propan-2-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]-1-naphthalen-1-ylmethanimine is CC(C)N1[C@@H]2CCCC[C@H]2N(C(C)C)P1(=O)/N=C/c1cccc2ccccc12.
What is the InChIKey of (E)-N-[(3aR,7aR)-2-oxo-1,3-di(propan-2-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]-1-naphthalen-1-ylmethanimine?
The InChIKey is DAPNKMJPFFGWQJ-KEBYFXCJSA-N. The full InChI is InChI=1S/C23H32N3OP/c1-17(2)25-22-14-7-8-15-23(22)26(18(3)4)28(25,27)24-16-20-12-9-11-19-10-5-6-13-21(19)20/h5-6,9-13,16-18,22-23H,7-8,14-15H2,1-4H3/b24-16+/t22-,23-/m1/s1.
What are the key properties of (E)-N-[(3aR,7aR)-2-oxo-1,3-di(propan-2-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]-1-naphthalen-1-ylmethanimine?
(E)-N-[(3aR,7aR)-2-oxo-1,3-di(propan-2-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]-1-naphthalen-1-ylmethanimine has a molecular weight of 397.50 g/mol, XLogP of 6.11, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(3aR,7aR)-2-oxo-1,3-di(propan-2-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]-1-naphthalen-1-ylmethanimine is sourced from PubChem (CID 177412797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).