N-[(2-cyclopropylphenyl)methyl]-1,4,5-trimethyl-2,3-dihydropyrido[4,3-b]azepin-6-amine

C22H27N3 — CID 90972999

IUPACN-[(2-cyclopropylphenyl)methyl]-1,4,5-trimethyl-2,3-dihydropyrido[4,3-b]azepin-6-amine
SMILESCC1=C(C)c2c(ccnc2NCc2ccccc2C2CC2)N(C)CC1
InChIInChI=1S/C22H27N3/c1-15-11-13-25(3)20-10-12-23-22(21(20)16(15)2)24-14-18-6-4-5-7-19(18)17-8-9-17/h4-7,10,12,17H,8-9,11,13-14H2,1-3H3,(H,23,24)
InChIKeyFINBYVFCNSDPDP-UHFFFAOYSA-N
MW333.48 g/mol
LogP5.20
Rot. Bonds4

About N-[(2-cyclopropylphenyl)methyl]-1,4,5-trimethyl-2,3-dihydropyrido[4,3-b]azepin-6-amine

N-[(2-cyclopropylphenyl)methyl]-1,4,5-trimethyl-2,3-dihydropyrido[4,3-b]azepin-6-amine (PubChem CID 90972999) has the molecular formula C22H27N3 and a molecular weight of 333.48 g/mol. Its IUPAC name is N-[(2-cyclopropylphenyl)methyl]-1,4,5-trimethyl-2,3-dihydropyrido[4,3-b]azepin-6-amine.

Molecular Properties

Compound NameN-[(2-cyclopropylphenyl)methyl]-1,4,5-trimethyl-2,3-dihydropyrido[4,3-b]azepin-6-amine
PubChem CID90972999
Molecular FormulaC22H27N3
Molecular Weight333.48 g/mol
Exact Mass333.22
IUPAC NameN-[(2-cyclopropylphenyl)methyl]-1,4,5-trimethyl-2,3-dihydropyrido[4,3-b]azepin-6-amine
SMILESCC1=C(C)c2c(ccnc2NCc2ccccc2C2CC2)N(C)CC1
InChIInChI=1S/C22H27N3/c1-15-11-13-25(3)20-10-12-23-22(21(20)16(15)2)24-14-18-6-4-5-7-19(18)17-8-9-17/h4-7,10,12,17H,8-9,11,13-14H2,1-3H3,(H,23,24)
InChIKeyFINBYVFCNSDPDP-UHFFFAOYSA-N
XLogP5.20
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.48
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2-cyclopropylphenyl)methyl]-1,4,5-trimethyl-2,3-dihydropyrido[4,3-b]azepin-6-amine?
The IUPAC name of N-[(2-cyclopropylphenyl)methyl]-1,4,5-trimethyl-2,3-dihydropyrido[4,3-b]azepin-6-amine (CID 90972999) is N-[(2-cyclopropylphenyl)methyl]-1,4,5-trimethyl-2,3-dihydropyrido[4,3-b]azepin-6-amine.
What is the SMILES notation for N-[(2-cyclopropylphenyl)methyl]-1,4,5-trimethyl-2,3-dihydropyrido[4,3-b]azepin-6-amine?
The canonical SMILES for N-[(2-cyclopropylphenyl)methyl]-1,4,5-trimethyl-2,3-dihydropyrido[4,3-b]azepin-6-amine is CC1=C(C)c2c(ccnc2NCc2ccccc2C2CC2)N(C)CC1.
What is the InChIKey of N-[(2-cyclopropylphenyl)methyl]-1,4,5-trimethyl-2,3-dihydropyrido[4,3-b]azepin-6-amine?
The InChIKey is FINBYVFCNSDPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3/c1-15-11-13-25(3)20-10-12-23-22(21(20)16(15)2)24-14-18-6-4-5-7-19(18)17-8-9-17/h4-7,10,12,17H,8-9,11,13-14H2,1-3H3,(H,23,24).
What are the key properties of N-[(2-cyclopropylphenyl)methyl]-1,4,5-trimethyl-2,3-dihydropyrido[4,3-b]azepin-6-amine?
N-[(2-cyclopropylphenyl)methyl]-1,4,5-trimethyl-2,3-dihydropyrido[4,3-b]azepin-6-amine has a molecular weight of 333.48 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-cyclopropylphenyl)methyl]-1,4,5-trimethyl-2,3-dihydropyrido[4,3-b]azepin-6-amine is sourced from PubChem (CID 90972999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).