N-[2-(1,5-dihydrocyclohepta[b]pyrrol-3-yl)-1-[4-[(dimethylamino)methyl]phenyl]prop-2-enyl]-3-methylaniline

C28H31N3 — CID 139374364

IUPACN-[2-(1,5-dihydrocyclohepta[b]pyrrol-3-yl)-1-[4-[(dimethylamino)methyl]phenyl]prop-2-enyl]-3-methylaniline
SMILESC=C(c1c[nH]c2c1=CCC=CC=2)C(Nc1cccc(C)c1)c1ccc(CN(C)C)cc1
InChIInChI=1S/C28H31N3/c1-20-9-8-10-24(17-20)30-28(23-15-13-22(14-16-23)19-31(3)4)21(2)26-18-29-27-12-7-5-6-11-25(26)27/h5,7-18,28-30H,2,6,19H2,1,3-4H3
InChIKeyPMJRUACCGGYNIG-UHFFFAOYSA-N
MW409.58 g/mol
LogP4.77
Rot. Bonds7

About N-[2-(1,5-dihydrocyclohepta[b]pyrrol-3-yl)-1-[4-[(dimethylamino)methyl]phenyl]prop-2-enyl]-3-methylaniline

N-[2-(1,5-dihydrocyclohepta[b]pyrrol-3-yl)-1-[4-[(dimethylamino)methyl]phenyl]prop-2-enyl]-3-methylaniline (PubChem CID 139374364) has the molecular formula C28H31N3 and a molecular weight of 409.58 g/mol. Its IUPAC name is N-[2-(1,5-dihydrocyclohepta[b]pyrrol-3-yl)-1-[4-[(dimethylamino)methyl]phenyl]prop-2-enyl]-3-methylaniline.

Molecular Properties

Compound NameN-[2-(1,5-dihydrocyclohepta[b]pyrrol-3-yl)-1-[4-[(dimethylamino)methyl]phenyl]prop-2-enyl]-3-methylaniline
PubChem CID139374364
Molecular FormulaC28H31N3
Molecular Weight409.58 g/mol
Exact Mass409.25
IUPAC NameN-[2-(1,5-dihydrocyclohepta[b]pyrrol-3-yl)-1-[4-[(dimethylamino)methyl]phenyl]prop-2-enyl]-3-methylaniline
SMILESC=C(c1c[nH]c2c1=CCC=CC=2)C(Nc1cccc(C)c1)c1ccc(CN(C)C)cc1
InChIInChI=1S/C28H31N3/c1-20-9-8-10-24(17-20)30-28(23-15-13-22(14-16-23)19-31(3)4)21(2)26-18-29-27-12-7-5-6-11-25(26)27/h5,7-18,28-30H,2,6,19H2,1,3-4H3
InChIKeyPMJRUACCGGYNIG-UHFFFAOYSA-N
XLogP4.77
TPSA31.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.58
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze N-[2-(1,5-dihydrocyclohepta[b]pyrrol-3-yl)-1-[4-[(dimethylamino)methyl]phenyl]prop-2-enyl]-3-methylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(5-butyl-1H-indol-3-yl)-1-phenylprop-2-enyl]-3-methylaniline
CID 139374477
1-[4-(dimethylamino)phenyl]-N-(3-methylphenyl)ethane-1,2-diamine
CID 65377987
2-(4-bromophenyl)-2-(3-methylanilino)acetic acid
CID 54890845
methyl 2-(4-fluorophenyl)-2-(3-methylanilino)acetate
CID 60993493
4-[1-(3-methylanilino)-2-[(2E)-2-pent-4-ynylidene-1,3-dihydropyrrol-4-yl]prop-2-enyl]benzonitrile
CID 146429516
3-fluoro-N-[2-(1H-indol-3-yl)-1-phenylprop-2-enyl]aniline
CID 139374318
2-[2-[(3-methylanilino)-phenylmethyl]prop-2-enyl]-N-propylaniline
CID 139374410
2-(3-methylanilino)-2-(3-methylphenyl)ethanol
CID 61050180
N-[1-(4-cyclopenta-1,3-dien-1-ylphenyl)ethenyl]-3-methylaniline
CID 143032212
N-[(5Z)-2-(5,6-dihydro-1H-indol-3-yl)-6-methyl-4-methylideneocta-1,5-dien-3-yl]aniline
CID 146429476
1-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(3-methylphenyl)urea
CID 24528872
1-[(4-bromophenyl)methyl]-1-methyl-3-(3-methylphenyl)urea
CID 31770987

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,5-dihydrocyclohepta[b]pyrrol-3-yl)-1-[4-[(dimethylamino)methyl]phenyl]prop-2-enyl]-3-methylaniline?
The IUPAC name of N-[2-(1,5-dihydrocyclohepta[b]pyrrol-3-yl)-1-[4-[(dimethylamino)methyl]phenyl]prop-2-enyl]-3-methylaniline (CID 139374364) is N-[2-(1,5-dihydrocyclohepta[b]pyrrol-3-yl)-1-[4-[(dimethylamino)methyl]phenyl]prop-2-enyl]-3-methylaniline.
What is the SMILES notation for N-[2-(1,5-dihydrocyclohepta[b]pyrrol-3-yl)-1-[4-[(dimethylamino)methyl]phenyl]prop-2-enyl]-3-methylaniline?
The canonical SMILES for N-[2-(1,5-dihydrocyclohepta[b]pyrrol-3-yl)-1-[4-[(dimethylamino)methyl]phenyl]prop-2-enyl]-3-methylaniline is C=C(c1c[nH]c2c1=CCC=CC=2)C(Nc1cccc(C)c1)c1ccc(CN(C)C)cc1.
What is the InChIKey of N-[2-(1,5-dihydrocyclohepta[b]pyrrol-3-yl)-1-[4-[(dimethylamino)methyl]phenyl]prop-2-enyl]-3-methylaniline?
The InChIKey is PMJRUACCGGYNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3/c1-20-9-8-10-24(17-20)30-28(23-15-13-22(14-16-23)19-31(3)4)21(2)26-18-29-27-12-7-5-6-11-25(26)27/h5,7-18,28-30H,2,6,19H2,1,3-4H3.
What are the key properties of N-[2-(1,5-dihydrocyclohepta[b]pyrrol-3-yl)-1-[4-[(dimethylamino)methyl]phenyl]prop-2-enyl]-3-methylaniline?
N-[2-(1,5-dihydrocyclohepta[b]pyrrol-3-yl)-1-[4-[(dimethylamino)methyl]phenyl]prop-2-enyl]-3-methylaniline has a molecular weight of 409.58 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,5-dihydrocyclohepta[b]pyrrol-3-yl)-1-[4-[(dimethylamino)methyl]phenyl]prop-2-enyl]-3-methylaniline is sourced from PubChem (CID 139374364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).